[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate

C18H22Cl2N2O5 — CID 9126089

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)cc1Cl
InChIInChI=1S/C18H22Cl2N2O5/c1-10-5-3-4-6-14(10)21-18(25)22-15(23)9-27-17(24)11-7-12(19)16(26-2)13(20)8-11/h7-8,10,14H,3-6,9H2,1-2H3,(H2,21,22,23,25)/t10-,14+/m0/s1
InChIKeyUYWLYKREEADREK-IINYFYTJSA-N
MW417.29 g/mol
LogP3.56
Rot. Bonds5

About [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate

[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate (PubChem CID 9126089) has the molecular formula C18H22Cl2N2O5 and a molecular weight of 417.29 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
PubChem CID9126089
Molecular FormulaC18H22Cl2N2O5
Molecular Weight417.29 g/mol
Exact Mass416.09
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)cc1Cl
InChIInChI=1S/C18H22Cl2N2O5/c1-10-5-3-4-6-14(10)21-18(25)22-15(23)9-27-17(24)11-7-12(19)16(26-2)13(20)8-11/h7-8,10,14H,3-6,9H2,1-2H3,(H2,21,22,23,25)/t10-,14+/m0/s1
InChIKeyUYWLYKREEADREK-IINYFYTJSA-N
XLogP3.56
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681472
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753225
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753221
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8611579
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980769
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067226
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013276
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2431386
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508062
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604275
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386968
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821145

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate (CID 9126089) is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate is COc1c(Cl)cc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)cc1Cl.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate?
The InChIKey is UYWLYKREEADREK-IINYFYTJSA-N. The full InChI is InChI=1S/C18H22Cl2N2O5/c1-10-5-3-4-6-14(10)21-18(25)22-15(23)9-27-17(24)11-7-12(19)16(26-2)13(20)8-11/h7-8,10,14H,3-6,9H2,1-2H3,(H2,21,22,23,25)/t10-,14+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate has a molecular weight of 417.29 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate is sourced from PubChem (CID 9126089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).